#------------------------------------------------------------------------------
#$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $
#$Revision: 35911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000156.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000156
_chemical_name_systematic          'Lanthanum nickel deuteride (1/5/7)'
_chemical_formula_structural       'La Ni5 D7'
_chemical_formula_analytical       'La Ni5 D6.7'
_chemical_formula_sum              'D7 La Ni5'
_publ_section_title
;
A new study of the structure of La Ni5 D6.7 using a modified Rietveld
method for the refinement of neutron powder diffraction data
;
loop_
_publ_author_name
  'Lartigue, C'
  'Le Bail, A'
  'Percheron Guegan, A'
_journal_name_full                 'Journal of the Less-Common Metals'
_journal_coden_ASTM                JCOMAH
_journal_volume                    129
_journal_year                      1987
_journal_page_first                65
_journal_page_last                 76
_cell_length_a                     5.409(2)
_cell_length_b                     5.409(2)
_cell_length_c                     8.600(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       217.9
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 63 m c'
_symmetry_Int_Tables_number        186
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,1/2+z'
  'y,y-x,1/2+z'
  'x-y,x,1/2+z'
  'y,x,1/2+z'
  'x-y,-y,1/2+z'
  '-x,y-x,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La0    0.000
  Ni0    0.000
  D0     0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  La1   La0    2 a 0. 0. 0.0218(10) 1.  0 d
  Ni1   Ni0    2 b 0.3333 0.6667 0.0024(15) 1.  0 d
  Ni2   Ni0    2 b 0.3333 0.6667 0.4889(13) 1.  0 d
  Ni3   Ni0    6 c 0.4975(9) 0.5025(7) 0.25 1.  0 d
  D1    D0     2 b 0.3333 0.6667 0.8137(10) 0.80(2)  0 d
  D2    D0     2 b 0.3333 0.6667 0.3137(10) 0.2  0 d
  D3    D0     6 c 0.1596(5) 0.8404 0.2804(14) 0.92(1)  0 d
  D4    D0     6 c 0.1596(5) 0.8404 0.7804(14) 0.08  0 d
  D5    D0     6 c 0.5040(19) 0.496 0.0556(5) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_B_11
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_22
_atom_site_aniso_B_23
_atom_site_aniso_B_33
  Ni3   1.7(1) 1.52(9) 0.58(14) 1.7(1) 0.58(14) 0.94(11)
  D3    3.70(19) 0.22(23) 3.87(28) 3.70(19) 3.87(28) 12.59(49)
  D4    3.70(19) 0.22(23) 3.87(28) 3.70(19) 3.87(28) 12.59(49)
  D5    4.29(22) 2.81(23) -0.18(30) 4.29(22) -0.18(30) 4.80(37)
_refine_ls_R_factor_all            0.0718
_cod_database_code 1000156